(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C20H19NO6S — CID 110276382

IUPAC(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3c(ccc4c3CN(C3CCS(=O)(=O)C3)CO4)C2=O)o1
InChIInChI=1S/C20H19NO6S/c1-12-2-3-14(26-12)8-18-19(22)15-4-5-17-16(20(15)27-18)9-21(11-25-17)13-6-7-28(23,24)10-13/h2-5,8,13H,6-7,9-11H2,1H3/b18-8+
InChIKeyQSWMFBDKQTUBKU-QGMBQPNBSA-N
MW401.44 g/mol
LogP2.54
Rot. Bonds2

About (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276382) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID110276382
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1ccc(/C=C2/Oc3c(ccc4c3CN(C3CCS(=O)(=O)C3)CO4)C2=O)o1
InChIInChI=1S/C20H19NO6S/c1-12-2-3-14(26-12)8-18-19(22)15-4-5-17-16(20(15)27-18)9-21(11-25-17)13-6-7-28(23,24)10-13/h2-5,8,13H,6-7,9-11H2,1H3/b18-8+
InChIKeyQSWMFBDKQTUBKU-QGMBQPNBSA-N
XLogP2.54
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276236
(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282622
(2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 43842405
(2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282630
(2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276319
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276322
(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-ylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282599
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-8-(1,1-dioxothiolan-3-yl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276245
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276209
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-2-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276266
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276230
(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276009

Frequently Asked Questions

What is the IUPAC name of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276382) is (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.
What is the SMILES notation for (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is Cc1ccc(/C=C2/Oc3c(ccc4c3CN(C3CCS(=O)(=O)C3)CO4)C2=O)o1.
What is the InChIKey of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is QSWMFBDKQTUBKU-QGMBQPNBSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-12-2-3-14(26-12)8-18-19(22)15-4-5-17-16(20(15)27-18)9-21(11-25-17)13-6-7-28(23,24)10-13/h2-5,8,13H,6-7,9-11H2,1H3/b18-8+.
What are the key properties of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 401.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).